Structure Database (LMSD)

Systematic Name
1β,3β,5α,6β-tetrahydroxyandrostan-17-one
Synonyms
LM ID
LMST02020108
Status
Active
Exact Mass
Calculate m/z
338.209325
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ONHQGXIEYFYVDF-MESRZZFMSA-N
InChi (Click to copy)
InChI=1S/C19H30O5/c1-17-6-5-13-11(12(17)3-4-14(17)21)8-16(23)19(24)9-10(20)7-15(22)18(13,19)2/h10-13,15-16,20,22-24H,3-9H2,1-2H3/t10-,11-,12-,13-,15+,16+,17-,18-,19-/m0/s1
SMILES (Click to copy)
C1[C@H](O)C[C@@]2(O)[C@@](C)([C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])C[C@H]2O)[C@@H]1O

References

Reference
Marine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcophyton glaucum (#70919)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 329.13
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 2.16
Molar Refractivity 89.03

Admin

Created at
-
Updated at
27th May 2021